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PUBCHEM-ZINC06583652

 MMsINC code: MMs03808892
Type: Ionized
Formula: C23H36N5+3
SMILES:   [NH+](CCCC[NH3+])(CCCNc1c2c(nc3c1cccc3)cccc2)CCC[NH3+]
InChI:   InChI=1/C23H33N5/c24-13-5-6-16-28(17-7-14-25)18-8-15-26-23-19-9-1-3-11-21(19)27-22-12-4-2-10-20(22)23/h1-4,9-12H,5-8,13-18,24-25H2,(H,26,27)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.576 g/mol  logS: -3.63108  SlogP: 0.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592135  Sterimol/B1: 2.35965  Sterimol/B2: 3.66759  Sterimol/B3: 4.9173
  Sterimol/B4: 9.93115  Sterimol/L: 17.549 
 
 Surface and Volume Properties
  Accessible surface: 768.444  Positive charged surface: 600.619  Negative charged surface: 157.511  Volume: 417.125
  Hydrophobic surface: 547.167  Hydrophilic surface: 221.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03808891
PUBCHEM-ZINC06583652